Ledipasvir acetone - ≥98% , CAS No.1441674-54-9

CAS: 1441674-54-9 Cat. No.: L413102 Formule: C₅₂H₆₀F₂N₈O₇ Poids moléculaire: 947.08 PubChem CID: 78357793

GRADE & PURITY ≥98%

Synonyms

AKOS030524068 | I11799 | Ledipasvir acetone | UNII-3J78ET35HX | EX-A1089 | Ledipasvir acetonate (JAN) | Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-y

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Ledipasvir acetone Ledipasvir (GS-5885) acetone is the active ingredient of Ledipasvir. Ledipasvir is a potent, oral active inhibitor of the hepatitis C virus (HCV) NS5A with EC50 of 31 pM and 4 pM against GT1a and GT1b replicon, respectively.

Targets

GT1b replicon (Cell-free assay); GT1a replicon (Cell-free assay) 4 pM(EC50); 31 pM(EC50)

Specifications

Synonymes

AKOS030524068 | I11799 | Ledipasvir acetone | UNII-3J78ET35HX | EX-A1089 | Ledipasvir acetonate (JAN) | Carbamic acid, N-((1S)-1-(((6S)-6-(5-(9,9-difluoro-7-(2-((1R,3S,4S)-2-((2S)-2-((methoxycarbonyl)amino)-3-methyl-1-oxobutyl)-2-azabicyclo(2.2.1)hept-3-y

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Ledipasvir (GS-5885) acetone is the active ingredient of Ledipasvir. Ledipasvir is a potent, oral active inhibitor of the hepatitis C virus (HCV) NS5A with EC50 of 31 pM and 4 pM against GT1a and GT1b replicon, respectively.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

7.075

Nombre de HBD

4

Liaison rotative

12

Noms et identifiants

Pubchem Sid

504772433

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772433

Sourires canoniques

CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C

IUPAC Name

methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propan-2-one

InChIKey

FJPWYOHJVGOKNZ-NDANSHMASA-N

INCHI

1S/C49H54F2N8O6.C3H6O/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;1-3(2)4/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);1-2H3/t29-,30+,38-,39-,40-,41-;/m0./s1

Isomères SMILES

CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C

PubChem CID

78357793

Poids moléculaire

947.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Valine and derivatives Alpha amino acid amides Benzimidazoles N-acylpiperidines N-acylpyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Imidazoles Methylcarbamates Ketones Azacyclic compounds Hydrocarbon derivatives Alkyl fluorides Organonitrogen compounds Organofluorides Organic oxides
• Molecular Framework: Not available
• Substituents: Fluorene - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acyl-piperidine - Benzimidazole - N-acylpyrrolidine - Piperidine - Azole - Heteroaromatic compound - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrolidine - Imidazole - Methylcarbamate - Carboxamide group - Ketone - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (105.58 mM); Ethanol: 100 mg/mL (105.58 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 105.587701144571
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 947.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 946.455 Da
• Monoisotopic Mass: 946.455 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 69
• Formal Charge: 0
• Complexity: 1850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3